3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C28H29NO5 — CID 71523963

About 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 71523963) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
• PubChem CID: 71523963
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
• SMILES: Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCCc3ccccc3)c1)CCC2
• InChI: InChI=1S/C28H29NO5/c1-18-15-24(29-26(31)17-27(32)33)22-11-6-12-23(22)28(18)34-21-13-14-25(30)20(16-21)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,13-16,30H,5-6,9-12,17H2,1H3,(H,29,31)(H,32,33)
• InChIKey: IDVCKMBFGVTXCU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 71523963) is 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCCc3ccccc3)c1)CCC2.

What is the InChIKey of 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The InChIKey is IDVCKMBFGVTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-18-15-24(29-26(31)17-27(32)33)22-11-6-12-23(22)28(18)34-21-13-14-25(30)20(16-21)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,13-16,30H,5-6,9-12,17H2,1H3,(H,29,31)(H,32,33).

What are the key properties of 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 459.54 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-hydroxy-3-(3-phenylpropyl)phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 71523963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).